WT14: How to make supercell structure with WIEN2k | Introduction of defect or doping in the crystal

[@fouziamalik895]

Thank you for very informative video.

[@phy22]

Glad it was helpful!

[@hannahjeniffer7269]

Sir, what computer configuration do we need to run a doped/defect/composite system to report in publications?

[@dr.shahidramay6728]

Thanks Dr. Rashid

[@phy22]

Welcome!

[@thesoulhealer3683]

Thank you so much sir

[@moulayyoussefraia5600]

Thank you sir. could you make video how to create surface structure (multi layers) and its optimization

[@rachidbaghdad7814]

Please...we must do optimisation on the supercell alternative we building it.

[@786.usmansaeed]

sir how to give shotcut name to a big commond of Charge and energy convergence like we use cc] in place of [grep ":DIS" a01.scf] in our lab computers

[@preetikumari18989]

Do you know how to change spin using supercell to make the compound workable for AFM

[@phy22]

No but you can generate structure choosing a particular plane for AFM calculation. For example NiO(111) is AFM while NiO is not.

[@ziadrashed9729]

Thank you sir. Could you show me how we can doping with percentage. For example as you show for znse .how we can make doping Fe with 25% or 50%..thank you so much

[@phy22]

Welcome! In the first case 12.5 % Fe is doped replacing 1 of 8 Ze atoms from ZeSe by Fe. In the second the doping is 25%.

[@DrMandeepKumarHooda]

How you will intercalate

[@phy22]

What is that?

[@DrMandeepKumarHooda]

@@phy22 When some element is added or doped between the layer of some alloy rather than doping at particular site of element of that alloy. Then it is intercalation. For example in PdTe2, if you intercalate Cu (5%), it will sit between Te layers (along c - axis), here it is not doping, rather it is intercalation